(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(2-chlorophenyl)-5-methyltriazol-4-yl]methanone;hydrochloride

C17H23Cl2N5O — CID 120817403

IUPAC(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(2-chlorophenyl)-5-methyltriazol-4-yl]methanone;hydrochloride
SMILESCc1c(C(=O)N2CCC(N)C(C)(C)C2)nnn1-c1ccccc1Cl.Cl
InChIInChI=1S/C17H22ClN5O.ClH/c1-11-15(16(24)22-9-8-14(19)17(2,3)10-22)20-21-23(11)13-7-5-4-6-12(13)18;/h4-7,14H,8-10,19H2,1-3H3;1H
InChIKeyXOOSGPOUZTVOGI-UHFFFAOYSA-N
MW384.31 g/mol
LogP2.85
Rot. Bonds2

About (4-amino-3,3-dimethylpiperidin-1-yl)-[1-(2-chlorophenyl)-5-methyltriazol-4-yl]methanone;hydrochloride

(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(2-chlorophenyl)-5-methyltriazol-4-yl]methanone;hydrochloride (PubChem CID 120817403) has the molecular formula C17H23Cl2N5O and a molecular weight of 384.31 g/mol. Its IUPAC name is (4-amino-3,3-dimethylpiperidin-1-yl)-[1-(2-chlorophenyl)-5-methyltriazol-4-yl]methanone;hydrochloride.

Molecular Properties

Compound Name(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(2-chlorophenyl)-5-methyltriazol-4-yl]methanone;hydrochloride
PubChem CID120817403
Molecular FormulaC17H23Cl2N5O
Molecular Weight384.31 g/mol
Exact Mass383.13
IUPAC Name(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(2-chlorophenyl)-5-methyltriazol-4-yl]methanone;hydrochloride
SMILESCc1c(C(=O)N2CCC(N)C(C)(C)C2)nnn1-c1ccccc1Cl.Cl
InChIInChI=1S/C17H22ClN5O.ClH/c1-11-15(16(24)22-9-8-14(19)17(2,3)10-22)20-21-23(11)13-7-5-4-6-12(13)18;/h4-7,14H,8-10,19H2,1-3H3;1H
InChIKeyXOOSGPOUZTVOGI-UHFFFAOYSA-N
XLogP2.85
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.31
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]methanone
CID 120817432
[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[1-(2-chlorophenyl)-5-methyltriazol-4-yl]methanone
CID 124611214
(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(2-chlorophenyl)triazol-4-yl]methanone;hydrochloride
CID 120816567
(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]methanone
CID 120819229
[1-(2-chlorophenyl)-5-methyltriazol-4-yl]-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119488163
1-[1-(2-chlorophenyl)-5-methyltriazole-4-carbonyl]piperidine-3-carboxylic acid
CID 75469060
(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(2-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]methanone
CID 120819897
(2R)-1-[1-(2-chlorophenyl)-5-methyltriazole-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 122140680
3-[(3R)-1-[1-(2-chlorophenyl)-5-methyltriazole-4-carbonyl]piperidin-3-yl]propanoic acid
CID 129415250
(4-amino-3,3-dimethylpiperidin-1-yl)-phenylmethanone;hydrochloride
CID 120815405
(4-amino-3,3-dimethylpiperidin-1-yl)-(5-chlorothiophen-2-yl)methanone
CID 114267652
(4-amino-3,3-dimethylpiperidin-1-yl)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methanone;hydrochloride
CID 120817858

Frequently Asked Questions

What is the IUPAC name of (4-amino-3,3-dimethylpiperidin-1-yl)-[1-(2-chlorophenyl)-5-methyltriazol-4-yl]methanone;hydrochloride?
The IUPAC name of (4-amino-3,3-dimethylpiperidin-1-yl)-[1-(2-chlorophenyl)-5-methyltriazol-4-yl]methanone;hydrochloride (CID 120817403) is (4-amino-3,3-dimethylpiperidin-1-yl)-[1-(2-chlorophenyl)-5-methyltriazol-4-yl]methanone;hydrochloride.
What is the SMILES notation for (4-amino-3,3-dimethylpiperidin-1-yl)-[1-(2-chlorophenyl)-5-methyltriazol-4-yl]methanone;hydrochloride?
The canonical SMILES for (4-amino-3,3-dimethylpiperidin-1-yl)-[1-(2-chlorophenyl)-5-methyltriazol-4-yl]methanone;hydrochloride is Cc1c(C(=O)N2CCC(N)C(C)(C)C2)nnn1-c1ccccc1Cl.Cl.
What is the InChIKey of (4-amino-3,3-dimethylpiperidin-1-yl)-[1-(2-chlorophenyl)-5-methyltriazol-4-yl]methanone;hydrochloride?
The InChIKey is XOOSGPOUZTVOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN5O.ClH/c1-11-15(16(24)22-9-8-14(19)17(2,3)10-22)20-21-23(11)13-7-5-4-6-12(13)18;/h4-7,14H,8-10,19H2,1-3H3;1H.
What are the key properties of (4-amino-3,3-dimethylpiperidin-1-yl)-[1-(2-chlorophenyl)-5-methyltriazol-4-yl]methanone;hydrochloride?
(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(2-chlorophenyl)-5-methyltriazol-4-yl]methanone;hydrochloride has a molecular weight of 384.31 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3,3-dimethylpiperidin-1-yl)-[1-(2-chlorophenyl)-5-methyltriazol-4-yl]methanone;hydrochloride is sourced from PubChem (CID 120817403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).